Navigation

HEAS Data Platform · Materials Science Database

Rb2Pr2PaSe6

Alexandria ALEX

Alex-ID: agm004584262 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Pr2PaSe6
Alex-ID
agm004584262
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.09
ų
Cell a
7.4661
Å
Cell b
7.4661
Å
Cell c
8.5821
Å
α angle
98.59
°
β angle
98.59
°
γ angle
119.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pr2PaSe6
Rb
2.00 · 18.2%
Pr
2.00 · 18.2%
Pa
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6397
eV/atom
Corrected total energy
-59.9818
eV
Raw total energy
-59.9818
eV

Electronic Structure

Indirect band gap
0.1981
eV
Direct band gap
0.2768
eV
DOS at Fermi level
1.9029
Total magnetisation
1.0848
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb2Pr2PaSe6

Computed at

2022-06-24 22:22:22.729525

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004584262).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004584262
data_agm004584262
_cell_length_a     7.46611
_cell_length_b     7.46611
_cell_length_c     8.58209
_cell_angle_alpha  98.59028
_cell_angle_beta   98.59028
_cell_angle_gamma  119.62441
_cell_volume       397.08544
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.83021 0.16979 0.00000 1.00000
  Rb2 Rb 0.16979 0.83021 0.00000 1.00000
  Pr1 Pr 0.33374 0.66626 0.50000 1.00000
  Pr2 Pr 0.66626 0.33374 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.74872 0.74872 0.69479 1.00000
  Se2 Se 0.06565 0.38646 0.69536 1.00000
  Se3 Se 0.25128 0.25128 0.30521 1.00000
  Se4 Se 0.38646 0.06565 0.69536 1.00000
  Se5 Se 0.93435 0.61354 0.30464 1.00000
  Se6 Se 0.61354 0.93435 0.30464 1.00000
Get direct link